Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
10.3
5.1
Journals
Molecules
Special Issues
Transition Metal Complexes with Bioactive Ligands
molecules-logo
Submit to Molecules Review for Molecules Propose a Special Issue

Journal Menu

► Journal Menu

Journal Browser

► Journal Browser
share announcement

Transition Metal Complexes with Bioactive Ligands

A Special Issue of Molecules (ISSN 1420-3049) belonging to the section "Organometallic Chemistry".

Deadline for manuscript submissions: closed (31 August 2026) | Viewed by 5228

Editor

Dr. Dušan Dimić

E-Mail Website
Guest Editor
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia
Interests: DFT; transition metal complexes; antioxidants; QTAIM; noncovalent interactions; reaction mechanisms; EPR; IR; Raman
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Bioactive ligands are small molecules known for their strong and selective interactions with biological targets such as cancer cells, free radicals, bacteria, and viruses. When coordinated to transition metals (e.g., Cu, Fe, Zn, Pd, Sn, Ni, Ru), these ligands often form complexes with enhanced biological activity, stability, and selectivity. Understanding their structural, electronic, and spectroscopic properties is essential for advancing their application in medicinal and materials chemistry.

This Special Issue invites original articles and reviews that include comprehensive spectroscopic and theoretical chemistry methods—such as Density Functional Theory (DFT), Natural Bond Orbital (NBO) analysis, Quantum Theory of Atoms in Molecules (QTAIM), Molecular Docking, and Molecular Dynamics simulations—to study the stability, reactivity, complexation modes, and interactions of bioactive ligands and their metal complexes. We particularly encourage integrated studies combining theory with experimental data, including spectroscopic assignments and mechanistic interpretations. Articles focusing on QSAR modeling and in silico screening of new compounds are also welcome. By bringing together diverse approaches, this Special Issue aims to deepen our understanding of how structure, reactivity, and biological function are connected in bioactive coordination compounds.

Dr. Dušan Dimić
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • transition metal complexes
  • DFT
  • QTAIM
  • biological activity
  • bioactive ligands
  • crystal structures

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.

Further information on MDPI's Special Issue policies can be found here.

Published Papers (4 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

24 pages, 2104 KB  
Article
ERα-Independent Activity of Tamoxifen-Based Transition Metal Hybrids in Triple-Negative Breast Cancer Models In Vitro and In Vivo
by Blagoje Murganić, Tamara Krajnović, Duško Dunđerović, Aleksandr Kazimir, Nasta Tanić, Nikola Tanić, Evamarie Hey-Hawkins, Danijela Maksimović-Ivanić and Sanja Mijatović
Molecules 2026, 31(9), 1376; https://doi.org/10.3390/molecules31091376 - 22 Apr 2026
Viewed by 888
Abstract
Multiple studies have demonstrated that the conjugation of various metal cores to a modified tamoxifen vector amplifies its antitumor activity, rendering such engineered structures effective even in triple-negative breast cancer (TNBC), a tumor subtype traditionally considered irrelevant for endocrine therapy. With a focus [...] Read more.
Multiple studies have demonstrated that the conjugation of various metal cores to a modified tamoxifen vector amplifies its antitumor activity, rendering such engineered structures effective even in triple-negative breast cancer (TNBC), a tumor subtype traditionally considered irrelevant for endocrine therapy. With a focus on TNBC cell line, this study shows that hybrids with Pd- and Cu- in comparison to Pt-based counterparts exerted an advanced cytotoxic profile in terms of sustained cytotoxicity throughout all tested periods, well synchronized with an intensive and prolonged oxidative burst measured by 4-amino-5-methylamino-2′,7′-difluorofluorescein diacetate (DAF-FM), dihydroethidium (DHE), and dihydrorhodamine 123 (DHR-123) in the background. Translation to the orthotopic syngeneic mouse in vivo model confirmed their superiority toward Pt-based conjugates, as well as tamoxifen alone, with a more profound tumor-reducing potential of Cu-tamoxifen, which was finally restricted by its toxicity. Surprisingly, the tamoxifen vector per se, with an approx. 2-fold lower cytotoxic potential than Pt- and Cu-hybrids in vitro, showed exceptional tumor-reducing potential in vivo, profiled in the last days of the treatment period. Intensive infiltration of immune cells, preferentially lymphocytes, was observed in tumor samples from animals exposed to the tamoxifen vector, underscoring the ligand’s immune potential and again suggesting that cytotoxicity is not a measure of successful treatment. Full article
(This article belongs to the Special Issue Transition Metal Complexes with Bioactive Ligands)
►▼ Show Figures

Graphical abstract

30 pages, 11854 KB  
Article
Substituent Effects Control the Biological Activity of Mn(II) Imidazo[1,2-a]pyridine Complexes
by Magdalena Rydz, Tomasz Mazur, Anna Świtlicka, Urszula K. Komarnicka, Daria Wojtala, Monika K. Lesiów, Agnieszka Kyzioł, Paweł Kędzierski and Dariusz C. Bieńko
Molecules 2026, 31(6), 1007; https://doi.org/10.3390/molecules31061007 - 17 Mar 2026
Viewed by 963
Abstract
Three new Mn(II) complexes with imidazo[1,2-a]pyridine derivatives were synthesized and structurally characterized in a solid state by single crystal X-ray diffraction, FT-IR and Raman spectroscopy, and thermal analyses. The investigated compounds include [Mn(3-Climpy)2Cl2(MeOH)2] (1), [Mn(3-Brimpy) [...] Read more.
Three new Mn(II) complexes with imidazo[1,2-a]pyridine derivatives were synthesized and structurally characterized in a solid state by single crystal X-ray diffraction, FT-IR and Raman spectroscopy, and thermal analyses. The investigated compounds include [Mn(3-Climpy)2Cl2(MeOH)2] (1), [Mn(3-Brimpy)2Cl2(MeOH)2] (2), and a rare double chloro-bridged coordination polymer [Mn(impy)2Cl2]n (3). Spectroscopic studies were used to assess their potential stability in DMEM (Dulbecco’s Modified Eagle Medium), and encapsulation in Pluronic P-123 micelles improved their solubility in aqueous solution, as well as cellular uptake and selectivity. Biological evaluation revealed negligible cytotoxicity against most cancer and control cell lines, but unexpectedly high activity against pancreatic adenocarcinoma (PANC-1), exceeding that of cisplatin. Complex 2, bearing a bromine substituent in the imidazole ring, showed the strongest effects, correlating with enhanced intracellular accumulation, reactive oxygen species (ROS) generation, and mitochondrial membrane potential disruption. Molecular docking and protein binding assays demonstrated moderate affinity toward human serum albumin (HSA) and transferrin, whereas DNA interaction was weak and non-damaging. These results highlight the structure–activity relationship of Mn(II) imidazo[1,2-a]pyridine complexes and support their potential as targeted redox-active agents against pancreatic cancer, with polymeric encapsulation providing an effective strategy to enhance biological performance. Full article
(This article belongs to the Special Issue Transition Metal Complexes with Bioactive Ligands)
►▼ Show Figures

Graphical abstract

17 pages, 7642 KB  
Article
The Synthesis, Metal Exchange, and Hyaluronate Functionalization of a Cationic Gallium-Based Thiosemicarbazone Anticancer Drug
by Ye Ning, Meng-Lin Dong, Wen-Hua Zhang and David J. Young
Molecules 2026, 31(3), 577; https://doi.org/10.3390/molecules31030577 - 6 Feb 2026
Viewed by 940
Abstract
We herein demonstrate that the thiosemicarbazone (TSC) ligand N′-(di(pyridin-2-yl)methylene)-4-(thiazol-2-yl)piperazine-1-carbothiohydrazide (HL) can coordinate with Ga3+ to give cationic complex [Ga(L)2]NO3 featuring an octahedral Ga(III) center. [Ga(L)2]NO3 undergoes metathesis with both Fe2+ and Fe3+ [...] Read more.
We herein demonstrate that the thiosemicarbazone (TSC) ligand N′-(di(pyridin-2-yl)methylene)-4-(thiazol-2-yl)piperazine-1-carbothiohydrazide (HL) can coordinate with Ga3+ to give cationic complex [Ga(L)2]NO3 featuring an octahedral Ga(III) center. [Ga(L)2]NO3 undergoes metathesis with both Fe2+ and Fe3+, resulting in the formation of respective Fe2+- and Fe3+ complexes. [Ga(L)2]NO3 is also susceptible to anion exchange with sodium hyaluronate (NaA) to produce the nanoformulation [Ga(L)2]A with boosted aqueous solubility and cell targeting. [Ga(L)2]A demonstrated remarkable in vitro cytotoxicity against NCI-H82 and A549 (lung cancer), as well as KYSE-510 and Te-1 (esophageal cancer) cell lines, featuring half maximal inhibitory concentration (IC50) values in the range 0.102–2.616 μmol L−1. This work highlights the potential of using non-toxic and biocompatible Ga3+ as the central ion to prepare TSC-based nanomedicines for combating cancer. Full article
(This article belongs to the Special Issue Transition Metal Complexes with Bioactive Ligands)
►▼ Show Figures

Graphical abstract

25 pages, 2959 KB  
Article
Synthesis, Characterization, HSA/DNA Binding, and Cytotoxic Activity of [RuCl2(η6-p-cymene)(bph-κN)] Complex
by Stefan Perendija, Dušan Dimić, Thomas Eichhorn, Aleksandra Rakić, Luciano Saso, Đura Nakarada, Dragoslava Đikić, Teodora Dragojević, Jasmina Dimitrić Marković and Goran N. Kaluđerović
Molecules 2025, 30(15), 3088; https://doi.org/10.3390/molecules30153088 - 23 Jul 2025
Cited by 2 | Viewed by 1572
Abstract
A novel ruthenium(II) complex, [RuCl2(η6-p-cymene)(bph-κN)] (1), was synthesized and structurally characterized using FTIR and NMR spectroscopy. Density functional theory (DFT) calculations supported the proposed geometry and allowed for comparative analysis of experimental and [...] Read more.
A novel ruthenium(II) complex, [RuCl2(η6-p-cymene)(bph-κN)] (1), was synthesized and structurally characterized using FTIR and NMR spectroscopy. Density functional theory (DFT) calculations supported the proposed geometry and allowed for comparative analysis of experimental and theoretical spectroscopic data. The interaction of complex 1 with human serum albumin (HSA) and calf thymus DNA was investigated through fluorescence quenching experiments, revealing spontaneous binding driven primarily by hydrophobic interactions. The thermodynamic parameters indicated mixed quenching mechanisms in both protein and DNA systems. Ethidium bromide displacement assays and molecular docking simulations confirmed DNA intercalation as the dominant binding mode, with a Gibbs free binding energy of −34.1 kJ mol−1. Antioxidant activity, assessed by EPR spectroscopy, demonstrated effective scavenging of hydroxyl and ascorbyl radicals. In vitro cytotoxicity assays against A375, MDA-MB-231, MIA PaCa-2, and SW480 cancer cell lines revealed selective activity, with pancreatic and colorectal cells showing the highest sensitivity. QTAIM analysis provided insight into metal–ligand bonding characteristics and intramolecular stabilization. These findings highlight the potential of 1 as a promising candidate for further development as an anticancer agent, particularly against multidrug-resistant tumors. Full article
(This article belongs to the Special Issue Transition Metal Complexes with Bioactive Ligands)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-4
Back to TopTop